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IBS-ZINC02123198

 MMsINC code: MMs01790692
Type: Neutral
Formula: C15H22O5
SMILES:   O1C2C(C(=C)C1=O)C(O)C1(C(C(C2)C)C(O)CC1O)C
InChI:   InChI=1/C15H22O5/c1-6-4-9-11(7(2)14(19)20-9)13(18)15(3)10(17)5-8(16)12(6)15/h6,8-13,16-18H,2,4-5H2,1,3H3/t6-,8+,9-,10-,11+,12+,13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=142.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.336 g/mol  logS: -1.57487  SlogP: 0.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217304  Sterimol/B1: 2.54391  Sterimol/B2: 3.41059  Sterimol/B3: 4.05987
  Sterimol/B4: 6.97364  Sterimol/L: 12.5015 
 
 Surface and Volume Properties
  Accessible surface: 450.026  Positive charged surface: 302.848  Negative charged surface: 147.178  Volume: 261.625
  Hydrophobic surface: 227.894  Hydrophilic surface: 222.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.